pyscf topic

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dftd4

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

XanaduAI

Quantum computational chemistry based on TensorCircuit

tencent-quantum-lab

Implementation of a machine learned density functional

semodi

reimplementation of the DFT-D3 program

dftd3

Efficient parallel quantum chemistry DMRG in MPO formalism

block-hczhai